NEXAFS spectra and specific dissociation of oligo-peptide model molecules
Total-ion-yield near-edge X-ray absorption fine-structure (NEXAFS) spectra of three oligo-peptide model molecules were recorded. The NEXAFS spectra were also calculated with time-dependent density functional theory; the calculated spectra are consistent with the experimental measurements. The ionic...
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AIP Publishing LLC
2019-08-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5112151 |
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doaj-5eba258a1da84b75817abfa95edf3fcb2020-11-25T01:12:12ZengAIP Publishing LLCAIP Advances2158-32262019-08-0198085023085023-1210.1063/1.5112151085908ADVNEXAFS spectra and specific dissociation of oligo-peptide model moleculesYu-Ju Chiang0Wan-Chou Huang1Chi-Kung Ni2Chen-Lin Liu3Cheng-Cheng Tsai4Wei-Ping Hu5Scientific Research Division, National Synchrotron Radiation Research Center, Hsinchu 30076, TaiwanScientific Research Division, National Synchrotron Radiation Research Center, Hsinchu 30076, TaiwanInstitute of Atomic and Molecular Sciences, Academia Sinica, P. O. Box 23-166, Taipei 10617, TaiwanScientific Research Division, National Synchrotron Radiation Research Center, Hsinchu 30076, TaiwanDepartment of Chemistry and Biochemistry, National Chung Cheng University, Chia-Yi 62102, TaiwanDepartment of Chemistry and Biochemistry, National Chung Cheng University, Chia-Yi 62102, TaiwanTotal-ion-yield near-edge X-ray absorption fine-structure (NEXAFS) spectra of three oligo-peptide model molecules were recorded. The NEXAFS spectra were also calculated with time-dependent density functional theory; the calculated spectra are consistent with the experimental measurements. The ionic products from core-excited molecules and their branching ratios as functions of excitation energy show branching ratios 42%-75% of dissociation of the peptide bond, especially at resonant excitations. The major destination orbitals assigned at these excitation energies show significant antibonding character along peptide bonds, which causes large probabilities of bond cleavage.http://dx.doi.org/10.1063/1.5112151 |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Yu-Ju Chiang Wan-Chou Huang Chi-Kung Ni Chen-Lin Liu Cheng-Cheng Tsai Wei-Ping Hu |
| spellingShingle |
Yu-Ju Chiang Wan-Chou Huang Chi-Kung Ni Chen-Lin Liu Cheng-Cheng Tsai Wei-Ping Hu NEXAFS spectra and specific dissociation of oligo-peptide model molecules AIP Advances |
| author_facet |
Yu-Ju Chiang Wan-Chou Huang Chi-Kung Ni Chen-Lin Liu Cheng-Cheng Tsai Wei-Ping Hu |
| author_sort |
Yu-Ju Chiang |
| title |
NEXAFS spectra and specific dissociation of oligo-peptide model molecules |
| title_short |
NEXAFS spectra and specific dissociation of oligo-peptide model molecules |
| title_full |
NEXAFS spectra and specific dissociation of oligo-peptide model molecules |
| title_fullStr |
NEXAFS spectra and specific dissociation of oligo-peptide model molecules |
| title_full_unstemmed |
NEXAFS spectra and specific dissociation of oligo-peptide model molecules |
| title_sort |
nexafs spectra and specific dissociation of oligo-peptide model molecules |
| publisher |
AIP Publishing LLC |
| series |
AIP Advances |
| issn |
2158-3226 |
| publishDate |
2019-08-01 |
| description |
Total-ion-yield near-edge X-ray absorption fine-structure (NEXAFS) spectra of three oligo-peptide model molecules were recorded. The NEXAFS spectra were also calculated with time-dependent density functional theory; the calculated spectra are consistent with the experimental measurements. The ionic products from core-excited molecules and their branching ratios as functions of excitation energy show branching ratios 42%-75% of dissociation of the peptide bond, especially at resonant excitations. The major destination orbitals assigned at these excitation energies show significant antibonding character along peptide bonds, which causes large probabilities of bond cleavage. |
| url |
http://dx.doi.org/10.1063/1.5112151 |
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